MMsINC Database Search


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MMsINC code: MMs00414822

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(C)c1cccc(OC)c1NC(=O)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H22N4O3/c1-24-14-5-3-6-15(25-2)16(14)21-17(23)13-7-11-22(12-8-13)18-19-9-4-10-20-18/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.918 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.22294	SlogP: 2.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0399494	Sterimol/B1: 2.4451	Sterimol/B2: 2.52609	Sterimol/B3: 4.04679
Sterimol/B4: 9.15103	Sterimol/L: 18.1656

Surface and Volume Properties
Accessible surface: 612.174	Positive charged surface: 502.353	Negative charged surface: 109.82	Volume: 328
Hydrophobic surface: 537.128	Hydrophilic surface: 75.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.